Dear All,
I try to calculate the furface state of SmS with rock-salt structure by tight
binding model calculation.
I use the wien2wannier(V1.0) and wannier90 to calculate the hopping parameter
of seven f-orbitals and five d-orbitals, two s-orbiatsl.
Firtsly, I do a spin polarization calculation with SOC, and zero local magnetic
moment, i.e. runsp_c_lapw -so
Then, preparew2w_dir wannier
init_w2w -up
However, 26 inital projections are requied, and we just 7+5+1=13 orbiatls basis.
So, I should type into f,d,and s-orbitals two times,i.e.:
1:f
1:f
1:d
1:d
1:s
1:s
correct?
Thank you very much for your help.
All the best,
Zhi Li
--
Zhi Li
Associate Profesor
School of Materials Science and Enginenring, Hefei University of Technology
TunXi Rd. 193, Hefei 230009, AnHui, China
Cellphone: 15715519289
http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89
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